Journal of Applied Crystallography

Volume 46, Part 3 (June 2013)

research papers

J. Appl. Cryst. (2013). 46, 656-662    [ doi:10.1107/S0021889813006225 ]

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

A. M. Reilly, D. A. Wann, M. J. Gutmann, M. Jura, C. A. Morrison and D. W. H. Rankin

Abstract: The benefits of combining experimental and computational methods have been demonstrated by a study of the dynamics and solid-state structure of [alpha]-benzophenone. Dispersion-corrected and -uncorrected density functional theory molecular dynamics simulations were used to obtain displacement parameters, with the dispersion-corrected simulations showing good agreement with the experimental neutron and X-ray diffraction values. At 70 K, quantum-nuclear effects resulted in poor values for the hydrogen atoms, but the heavy-atom values still show excellent agreement, suggesting that molecular dynamics simulations can be a useful tool for determining displacement parameters where experimental data are poor or limited.

Keywords: density functional theory; molecular dynamics simulations; [alpha]-benzophenone; parameter prediction.

hkldisplay filedownload file

Structure factor file (CIF format) (80.9 kbytes)
[ doi:10.1107/S0021889813006225/kk5130Ph2CO2_Xray_295Ksup4.hkl ]
Contains datablock Ph2CO2_Xray_295K

hkldisplay filedownload file

Structure factor file (CIF format) (653.7 kbytes)
[ doi:10.1107/S0021889813006225/kk5130Ph2CO2_70K_neutronsup3.hkl ]
Contains datablock Ph2CO2_70K_neutron

hkldisplay filedownload file

Structure factor file (CIF format) (272.1 kbytes)
[ doi:10.1107/S0021889813006225/kk5130Ph2CO2_300K_neutronsup2.hkl ]
Contains datablock Ph2CO2_300K_neutron


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